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CdPd2F6

Alexandria ALEX

Alex-ID: agm005677118 · Space group: P-1 (#2)

Basic Information

Formula
CdPd2F6
Alex-ID
agm005677118
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
293.41
ų
Cell a
7.2425
Å
Cell b
7.3056
Å
Cell c
7.4702
Å
α angle
50.85
°
β angle
74.99
°
γ angle
74.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPd2F6
Cd
2.00 · 11.1%
Pd
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-1.7548
eV/atom
Corrected total energy
-71.2508
eV
Raw total energy
-71.2508
eV

Electronic Structure

Indirect band gap
0.0080
eV
Direct band gap
0.0663
eV
DOS at Fermi level
2.9542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2311_spg2

Decomposition

PdF2 CdF2

Computed at

2023-07-07 08:52:05.925545

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677118).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005677118
data_agm005677118
_cell_length_a     7.24255
_cell_length_b     7.30563
_cell_length_c     7.47022
_cell_angle_alpha  50.85498
_cell_angle_beta   74.98981
_cell_angle_gamma  74.69490
_cell_volume       293.41006
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cd1 Cd 0.15296 0.21636 0.71774 1.00000
  Cd2 Cd 0.84704 0.78364 0.28226 1.00000
  Pd1 Pd 0.99797 0.75027 0.75328 1.00000
  Pd2 Pd 0.49924 0.24480 0.25039 1.00000
  Pd3 Pd 0.00203 0.24973 0.24672 1.00000
  Pd4 Pd 0.50075 0.75520 0.74961 1.00000
  F1 F 0.25496 0.87896 0.59777 1.00000
  F2 F 0.26165 0.36509 0.08909 1.00000
  F3 F 0.74504 0.12104 0.40222 1.00000
  F4 F 0.73835 0.63491 0.91091 1.00000
  F5 F 0.62495 0.60998 0.58747 1.00000
  F6 F 0.96339 0.39812 0.41180 1.00000
  F7 F 0.37505 0.39002 0.41253 1.00000
  F8 F 0.03661 0.60188 0.58820 1.00000
  F9 F 0.96044 0.90801 0.90747 1.00000
  F10 F 0.62291 0.09166 0.09672 1.00000
  F11 F 0.03956 0.09199 0.09253 1.00000
  F12 F 0.37709 0.90834 0.90328 1.00000
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